(2S,3R)-3-methyl-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid

• ChemBase ID: 198426
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C23H27NO6/c1-6-11(2)21(22(26)27)24-20(25)8-7-15-13(4)17-9-16-12(3)14(5)29-18(16)10-19(17)30-23(15)28/h9-11,21H,6-8H2,1-5H3,(H,24,25)(H,26,27)/t11-,21+/m1/s1
• InChIKey: RTMWZVZZSDUVRP-FIKIJFGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanoic acid

Database IDs

• PubChem SID: 164254336
• PubChem CID: 1802339

CALCULATED PROPERTIES

• Acid pKa: 3.5870574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8069495
• LogD (pH = 7.4): 0.3673178
• Log P: 3.7148514
• Molar Refractivity: 110.9811 cm^3
• Polarizability: 43.748837 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds